S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate

C14H21NOS — CID 154981555

IUPACS-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate
SMILESCCC(C)NC(Cc1ccccc1)C(=O)SC
InChIInChI=1S/C14H21NOS/c1-4-11(2)15-13(14(16)17-3)10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3
InChIKeyZAXZUACXTIOJSI-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.88
Rot. Bonds6

About S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate

S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate (PubChem CID 154981555) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate.

Molecular Properties

Compound NameS-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate
PubChem CID154981555
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC NameS-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate
SMILESCCC(C)NC(Cc1ccccc1)C(=O)SC
InChIInChI=1S/C14H21NOS/c1-4-11(2)15-13(14(16)17-3)10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3
InChIKeyZAXZUACXTIOJSI-UHFFFAOYSA-N
XLogP2.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
4-phenyl-3-(propan-2-ylamino)butan-2-one
CID 70861982
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
(2S)-2-(methylsulfanylcarbothioylamino)-3-phenylpropanoic acid
CID 10824922
2-(butan-2-ylamino)-1-phenylpentan-1-one;hydrochloride
CID 172871870
(2R)-2-amino-N-butan-2-yl-3-phenylpropanamide
CID 78985447
molecular hydrogen;1-phenyl-2-(propan-2-ylamino)pentan-3-one
CID 176556293
2-(4-phenylbutan-2-ylamino)butanoic acid
CID 64669361

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate?
The IUPAC name of S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate (CID 154981555) is S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate.
What is the SMILES notation for S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate?
The canonical SMILES for S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate is CCC(C)NC(Cc1ccccc1)C(=O)SC.
What is the InChIKey of S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate?
The InChIKey is ZAXZUACXTIOJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-11(2)15-13(14(16)17-3)10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3.
What are the key properties of S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate?
S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate has a molecular weight of 251.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-(butan-2-ylamino)-3-phenylpropanethioate is sourced from PubChem (CID 154981555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).